HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10379",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10377",
"results": [
{
"id": "mp-1196577",
"created_at": "2022-09-04T14:40:09.026490Z",
"structure_string": "Li12 H36 C12 N24 O12\n1.0\n7.766350 0.000000 0.000000\n0.000000 9.471576 0.000000\n-5.869945 0.000000 13.336843\nLi H C N O\n12 36 12 24 12\ndirect\n0.109992 0.567425 0.135446 Li\n0.109992 0.932575 0.635446 Li\n0.890008 0.432575 0.864554 Li\n0.890008 0.067425 0.364554 Li\n0.111311 0.650070 0.948161 Li\n0.111311 0.849930 0.448161 Li\n0.888689 0.349930 0.051839 Li\n0.888689 0.150070 0.551839 Li\n0.801461 0.689218 0.774679 Li\n0.801461 0.810782 0.274679 Li\n0.198539 0.310782 0.225321 Li\n0.198539 0.189218 0.725321 Li\n0.548088 0.749268 0.864571 H\n0.548088 0.750732 0.364571 H\n0.451912 0.250732 0.135429 H\n0.451912 0.249268 0.635429 H\n0.528760 0.733529 0.980275 H\n0.528760 0.766471 0.480275 H\n0.471240 0.266471 0.019725 H\n0.471240 0.233529 0.519725 H\n0.739623 0.588744 0.096281 H\n0.739623 0.911256 0.596281 H\n0.260377 0.411256 0.903719 H\n0.260377 0.088744 0.403719 H\n0.990615 0.901210 0.124221 H\n0.990615 0.598790 0.624221 H\n0.009385 0.098790 0.875779 H\n0.009385 0.401210 0.375779 H\n0.049680 0.055733 0.086149 H\n0.049680 0.444267 0.586149 H\n0.950320 0.944267 0.913851 H\n0.950320 0.555733 0.413851 H\n0.856485 0.260940 0.218752 H\n0.856485 0.239060 0.718752 H\n0.143515 0.739060 0.781248 H\n0.143515 0.760940 0.281248 H\n0.694240 0.052658 0.959184 H\n0.694240 0.447342 0.459184 H\n0.305760 0.947342 0.040816 H\n0.305760 0.552658 0.540816 H\n0.456570 0.050479 0.876125 H\n0.456570 0.449521 0.376125 H\n0.543430 0.949521 0.123875 H\n0.543430 0.550479 0.623875 H\n0.488371 0.386112 0.782637 H\n0.488371 0.113888 0.282637 H\n0.511629 0.613888 0.217363 H\n0.511629 0.886112 0.717363 H\n0.755707 0.630554 0.969259 C\n0.755707 0.869446 0.469259 C\n0.244293 0.369446 0.030741 C\n0.244293 0.130554 0.530741 C\n0.899591 0.078915 0.173466 C\n0.899591 0.421085 0.673466 C\n0.100409 0.921085 0.826534 C\n0.100409 0.578915 0.326534 C\n0.603893 0.231380 0.871270 C\n0.603893 0.268620 0.371270 C\n0.396107 0.768620 0.128730 C\n0.396107 0.731380 0.628730 C\n0.601567 0.716541 0.937108 N\n0.601567 0.783459 0.437108 N\n0.398433 0.283459 0.062892 N\n0.398433 0.216541 0.562892 N\n0.821347 0.565918 0.057915 N\n0.821347 0.934082 0.557915 N\n0.178653 0.434082 0.942085 N\n0.178653 0.065918 0.442085 N\n0.957882 0.004960 0.108423 N\n0.957882 0.495040 0.608423 N\n0.042118 0.995040 0.891577 N\n0.042118 0.504960 0.391577 N\n0.918578 0.219207 0.174775 N\n0.918578 0.280793 0.674775 N\n0.081422 0.780793 0.825225 N\n0.081422 0.719207 0.325225 N\n0.579369 0.104412 0.910464 N\n0.579369 0.395588 0.410464 N\n0.420631 0.895588 0.089536 N\n0.420631 0.604412 0.589536 N\n0.454194 0.287231 0.798236 N\n0.454194 0.212769 0.298236 N\n0.545806 0.712769 0.201764 N\n0.545806 0.787231 0.701764 N\n0.838542 0.616943 0.908011 O\n0.838542 0.883057 0.408011 O\n0.161458 0.383057 0.091989 O\n0.161458 0.116943 0.591989 O\n0.825988 0.006657 0.223700 O\n0.825988 0.493343 0.723700 O\n0.174012 0.993343 0.776300 O\n0.174012 0.506657 0.276300 O\n0.772340 0.285982 0.912137 O\n0.772340 0.214018 0.412137 O\n0.227660 0.714018 0.087863 O\n0.227660 0.785982 0.587863 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Li",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Li-N-O",
"density": 1.340309727326137,
"density_atomic": 0.09785409106029146,
"volume": 981.0524931538214,
"volume_molar": 6.1542043820013,
"formula_full": "Li12 H36 C12 N24 O12",
"formula_reduced": "LiH3CN2O",
"formula_anonymous": "ABCD2E3",
"energy": -599.24788855,
"energy_per_atom": -6.242165505729166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.33988855,
"band_gap": 4.0558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1885679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.642000Z",
"spacegroup": 14
},
{
"id": "mp-1043569",
"created_at": "2022-09-04T14:40:09.100735Z",
"structure_string": "Ca2 Sb4 P4 O20\n1.0\n0.000000 6.273388 8.243678\n3.901307 0.000000 8.243678\n3.901307 6.273388 0.000000\nCa Sb P O\n2 4 4 20\ndirect\n0.498163 0.001837 0.001837 Ca\n0.248163 0.751837 0.751837 Ca\n0.873342 0.379305 0.382705 Sb\n0.364647 0.382705 0.379305 Sb\n0.870695 0.376658 0.885353 Sb\n0.867295 0.885353 0.376658 Sb\n0.043898 0.553665 0.956174 P\n0.696335 0.206102 0.803737 P\n0.446263 0.956174 0.553665 P\n0.293826 0.803737 0.206102 P\n0.559697 0.726887 0.471344 O\n0.656780 0.175398 0.335178 O\n0.308756 0.677303 0.389809 O\n0.778656 0.007928 0.690303 O\n0.219960 0.063781 0.755000 O\n0.425066 0.084242 0.371572 O\n0.074602 0.593220 0.417355 O\n0.832645 0.335178 0.175398 O\n0.914822 0.417355 0.593220 O\n0.186219 0.030040 0.288741 O\n0.242072 0.471344 0.726887 O\n0.495000 0.288741 0.030040 O\n0.961259 0.755000 0.063781 O\n0.165758 0.824934 0.130880 O\n0.119120 0.371572 0.084242 O\n0.878428 0.130880 0.824934 O\n0.860191 0.625868 0.941244 O\n0.624132 0.389809 0.677303 O\n0.523113 0.690303 0.007928 O\n0.572697 0.941244 0.625869 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ca",
"Sb",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sb",
"density": 4.160743247445197,
"density_atomic": 0.0743460609550486,
"volume": 403.51835207703493,
"volume_molar": 8.100147718170476,
"formula_full": "Ca2 Sb4 P4 O20",
"formula_reduced": "CaSb2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -214.05321983,
"energy_per_atom": -7.135107327666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.31321983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.217000Z",
"spacegroup": 43
},
{
"id": "mp-1198205",
"created_at": "2022-09-04T14:40:09.111767Z",
"structure_string": "Y6 Ge26 Os8\n1.0\n9.093400 0.000000 0.000000\n0.000000 9.093400 0.000000\n0.000000 0.000000 9.093400\nY Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Y\n0.500000 0.250000 0.000000 Y\n0.750000 0.000000 0.500000 Y\n0.000000 0.500000 0.250000 Y\n0.500000 0.750000 0.000000 Y\n0.250000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.797957 0.354546 0.500000 Ge\n0.645454 0.500000 0.797957 Ge\n0.500000 0.202043 0.645454 Ge\n0.202043 0.645454 0.500000 Ge\n0.354546 0.500000 0.202043 Ge\n0.500000 0.797957 0.354546 Ge\n0.797957 0.645454 0.500000 Ge\n0.645454 0.500000 0.202043 Ge\n0.202043 0.354546 0.500000 Ge\n0.354546 0.500000 0.797957 Ge\n0.500000 0.797957 0.645454 Ge\n0.500000 0.202043 0.354546 Ge\n0.297957 0.000000 0.854546 Ge\n0.145454 0.297957 0.000000 Ge\n0.000000 0.145454 0.702043 Ge\n0.702043 0.000000 0.145454 Ge\n0.854546 0.702043 0.000000 Ge\n0.000000 0.854546 0.297957 Ge\n0.297957 0.000000 0.145454 Ge\n0.145454 0.702043 0.000000 Ge\n0.702043 0.000000 0.854546 Ge\n0.854546 0.297957 0.000000 Ge\n0.000000 0.145454 0.297957 Ge\n0.000000 0.854546 0.702043 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Y",
"density": 8.70959116088354,
"density_atomic": 0.053196260691330016,
"volume": 751.9325509005042,
"volume_molar": 11.320609158871752,
"formula_full": "Y6 Ge26 Os8",
"formula_reduced": "Y3Ge13Os4",
"formula_anonymous": "A3B4C13",
"energy": -262.4765163,
"energy_per_atom": -6.5619129075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.4765163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.051000Z",
"spacegroup": 223
},
{
"id": "mp-17583",
"created_at": "2022-09-04T14:40:09.113481Z",
"structure_string": "Gd8 Te4 O24\n1.0\n5.378223 0.000000 0.000000\n0.000000 9.265551 0.000000\n0.000000 0.000000 10.156501\nGd Te O\n8 4 24\ndirect\n0.479483 0.896366 0.039096 Gd\n0.979483 0.603634 0.960904 Gd\n0.520517 0.396366 0.460904 Gd\n0.020517 0.103634 0.539096 Gd\n0.463233 0.783160 0.636333 Gd\n0.963233 0.716840 0.363667 Gd\n0.536767 0.283160 0.863667 Gd\n0.036767 0.216840 0.136333 Gd\n0.961354 0.995354 0.853314 Te\n0.461354 0.504646 0.146686 Te\n0.038646 0.495354 0.646686 Te\n0.538646 0.004646 0.353314 Te\n0.243367 0.585249 0.506325 O\n0.743367 0.914751 0.493675 O\n0.756633 0.085249 0.993675 O\n0.256633 0.414751 0.006325 O\n0.270386 0.886376 0.431994 O\n0.770386 0.613624 0.568006 O\n0.729614 0.386376 0.068006 O\n0.229614 0.113624 0.931994 O\n0.185345 0.639309 0.177812 O\n0.685345 0.860691 0.822188 O\n0.814655 0.139309 0.322188 O\n0.314655 0.360691 0.677812 O\n0.315342 0.360233 0.259871 O\n0.815342 0.139767 0.740129 O\n0.684658 0.860233 0.240129 O\n0.184658 0.639767 0.759871 O\n0.332117 0.051192 0.204210 O\n0.832117 0.448808 0.795790 O\n0.667883 0.551192 0.295790 O\n0.167883 0.948808 0.704210 O\n0.415486 0.153790 0.471456 O\n0.915486 0.346210 0.528544 O\n0.584514 0.653790 0.028544 O\n0.084514 0.846210 0.971456 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"Te",
"O"
],
"chemical_system": "Gd-O-Te",
"density": 7.061793326990305,
"density_atomic": 0.07112926624871437,
"volume": 506.1207840120337,
"volume_molar": 8.466473896894515,
"formula_full": "Gd8 Te4 O24",
"formula_reduced": "Gd2TeO6",
"formula_anonymous": "AB2C6",
"energy": -350.94759053,
"energy_per_atom": -9.748544181388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.45959053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.161000Z",
"spacegroup": 19
},
{
"id": "mp-1183760",
"created_at": "2022-09-04T14:40:09.114849Z",
"structure_string": "Ce2 Ag1 Hg1\n1.0\n0.000000 3.798957 3.798957\n3.798957 0.000000 3.798957\n3.798957 3.798957 0.000000\nCe Ag Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Hg"
],
"chemical_system": "Ag-Ce-Hg",
"density": 8.914824016244488,
"density_atomic": 0.03647849078853745,
"volume": 109.65365928068796,
"volume_molar": 16.508744275934582,
"formula_full": "Ce2 Ag1 Hg1",
"formula_reduced": "Ce2AgHg",
"formula_anonymous": "ABC2",
"energy": -15.65633138,
"energy_per_atom": -3.914082845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.65633138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6665608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.928000Z",
"spacegroup": 225
},
{
"id": "mp-1192281",
"created_at": "2022-09-04T14:40:09.127180Z",
"structure_string": "Cs1 B12 O12\n1.0\n6.277394 -4.664853 0.000000\n6.277394 4.664853 0.000000\n2.810853 0.000000 7.298331\nCs B O\n1 12 12\ndirect\n0.000000 0.000000 0.000000 Cs\n0.302229 0.512549 0.302229 B\n0.302229 0.302229 0.512549 B\n0.512549 0.302229 0.302229 B\n0.697771 0.487451 0.697771 B\n0.697771 0.697771 0.487451 B\n0.487451 0.697771 0.697771 B\n0.459753 0.790189 0.459753 B\n0.459753 0.459753 0.790189 B\n0.790189 0.459753 0.459753 B\n0.540247 0.209811 0.540247 B\n0.540247 0.540247 0.209811 B\n0.209811 0.540247 0.540247 B\n0.195420 0.589763 0.195420 O\n0.195420 0.195420 0.589763 O\n0.589763 0.195420 0.195420 O\n0.804580 0.410237 0.804580 O\n0.804580 0.804580 0.410237 O\n0.410237 0.804580 0.804580 O\n0.360330 0.894564 0.360330 O\n0.360330 0.360330 0.894564 O\n0.894564 0.360330 0.360330 O\n0.639670 0.105436 0.639670 O\n0.639670 0.639670 0.105436 O\n0.105436 0.639670 0.639670 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 1.766186359202077,
"density_atomic": 0.058488314529946926,
"volume": 427.43580834765913,
"volume_molar": 10.296314414935944,
"formula_full": "Cs1 B12 O12",
"formula_reduced": "Cs(BO)12",
"formula_anonymous": "AB12C12",
"energy": -172.76026411,
"energy_per_atom": -6.9104105644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.51626411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9958605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.670000Z",
"spacegroup": 166
},
{
"id": "mp-532510",
"created_at": "2022-09-04T14:40:09.147443Z",
"structure_string": "Al28 Ni14 O56\n1.0\n5.694254 0.000000 0.000000\n2.835996 4.988581 0.000000\n2.768154 1.689660 33.001051\nAl Ni O\n28 14 56\ndirect\n0.354596 0.863771 0.928907 Al\n0.355228 0.352799 0.928978 Al\n0.078924 0.567551 0.786134 Al\n0.220880 0.711231 0.855718 Al\n0.265271 0.771331 0.696802 Al\n0.078370 0.063044 0.785981 Al\n0.976736 0.491374 0.554893 Al\n0.887736 0.367187 0.874389 Al\n0.932753 0.423406 0.713988 Al\n0.787330 0.783564 0.642805 Al\n0.690858 0.206488 0.411951 Al\n0.603839 0.074802 0.732292 Al\n0.642846 0.143113 0.571434 Al\n0.499821 0.500246 0.499811 Al\n0.356453 0.858375 0.428489 Al\n0.404432 0.921831 0.269110 Al\n0.309983 0.791477 0.588217 Al\n0.213983 0.214983 0.356882 Al\n0.115317 0.640162 0.126978 Al\n0.070235 0.573594 0.285572 Al\n0.023414 0.507191 0.445271 Al\n0.927106 0.930876 0.214197 Al\n0.737345 0.222084 0.302383 Al\n0.782127 0.290230 0.142823 Al\n0.637627 0.649861 0.072072 Al\n0.498495 0.003472 0.998741 Al\n0.450484 0.938545 0.159572 Al\n0.164767 0.657342 0.015680 Al\n0.827539 0.345894 0.985189 Ni\n0.850322 0.860475 0.927807 Ni\n0.554426 0.053349 0.840129 Ni\n0.574688 0.567349 0.785366 Ni\n0.288454 0.281889 0.643035 Ni\n0.999733 0.999556 0.500166 Ni\n0.500102 0.999660 0.500185 Ni\n0.787880 0.282320 0.643319 Ni\n0.713910 0.714311 0.357248 Ni\n0.214267 0.714250 0.357263 Ni\n0.427267 0.430146 0.214489 Ni\n0.927365 0.429934 0.214479 Ni\n0.139618 0.149332 0.071732 Ni\n0.636506 0.148887 0.071730 Ni\n0.641383 0.717646 0.962743 O\n0.505453 0.049799 0.897373 O\n0.646684 0.177654 0.962043 O\n0.199295 0.167933 0.960511 O\n0.523933 0.542876 0.891596 O\n0.365157 0.426784 0.819726 O\n0.058623 0.536181 0.890488 O\n0.367740 0.885502 0.819116 O\n0.238493 0.753150 0.750918 O\n0.196085 0.672051 0.959395 O\n0.931876 0.872569 0.816535 O\n0.059376 0.012859 0.890058 O\n0.240599 0.253924 0.750892 O\n0.101946 0.121315 0.681745 O\n0.916494 0.378875 0.818047 O\n0.953168 0.483617 0.609564 O\n0.090390 0.607580 0.679033 O\n0.779057 0.240859 0.749140 O\n0.623389 0.608935 0.679963 O\n0.784005 0.720578 0.749417 O\n0.810238 0.840363 0.539072 O\n0.953250 0.957337 0.607311 O\n0.666191 0.200572 0.466694 O\n0.803094 0.325572 0.536920 O\n0.622042 0.079886 0.677905 O\n0.483418 0.956322 0.607313 O\n0.333643 0.325440 0.536982 O\n0.476399 0.443139 0.605306 O\n0.666853 0.673014 0.464342 O\n0.524257 0.555318 0.396141 O\n0.333732 0.798007 0.534146 O\n0.517406 0.040404 0.394024 O\n0.195968 0.672849 0.464326 O\n0.380292 0.915328 0.323836 O\n0.189182 0.158922 0.462244 O\n0.047602 0.040290 0.394014 O\n0.380914 0.387699 0.321404 O\n0.238097 0.270766 0.253205 O\n0.047921 0.512713 0.391187 O\n0.910166 0.387536 0.321371 O\n0.229798 0.757236 0.251343 O\n0.093477 0.630992 0.181599 O\n0.760882 0.756016 0.251249 O\n0.903077 0.873869 0.319368 O\n0.094319 0.103097 0.178474 O\n0.949158 0.987602 0.110460 O\n0.798400 0.350828 0.043294 O\n0.760573 0.229028 0.248235 O\n0.624238 0.102231 0.178474 O\n0.943967 0.474860 0.109124 O\n0.468871 0.476649 0.109352 O\n0.615695 0.590392 0.176681 O\n0.807703 0.819090 0.033317 O\n0.334987 0.823650 0.034432 O\n0.474755 0.946897 0.105061 O\n0.327250 0.308117 0.031282 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.380857870871262,
"density_atomic": 0.10454046814346853,
"volume": 937.4360163138684,
"volume_molar": 5.760583309934461,
"formula_full": "Al28 Ni14 O56",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -721.2936119599999,
"energy_per_atom": -7.360138897551019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -647.24761196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3726364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.501000Z",
"spacegroup": 1
},
{
"id": "mp-1042158",
"created_at": "2022-09-04T14:40:09.026103Z",
"structure_string": "Ca4 W8 O16\n1.0\n5.686212 0.000000 0.000000\n0.000000 6.568653 0.000000\n0.000000 0.000000 11.165776\nCa W O\n4 8 16\ndirect\n0.353503 0.000000 0.500000 Ca\n0.646497 0.500000 0.000000 Ca\n0.033617 0.000000 0.000000 Ca\n0.966383 0.500000 0.500000 Ca\n0.012214 0.500000 0.233698 W\n0.012214 0.500000 0.766302 W\n0.987786 0.000000 0.266302 W\n0.987786 0.000000 0.733698 W\n0.500000 0.250000 0.250000 W\n0.500000 0.750000 0.750000 W\n0.500000 0.750000 0.250000 W\n0.500000 0.250000 0.750000 W\n0.356094 0.500000 0.146537 O\n0.356094 0.500000 0.853463 O\n0.643906 0.000000 0.353463 O\n0.643906 0.000000 0.646537 O\n0.691983 0.500000 0.338803 O\n0.691983 0.500000 0.661197 O\n0.308017 0.000000 0.161197 O\n0.308017 0.000000 0.838803 O\n0.164707 0.256778 0.353468 O\n0.164707 0.743222 0.646532 O\n0.835293 0.756778 0.146532 O\n0.835293 0.243222 0.853468 O\n0.835293 0.243222 0.146532 O\n0.835293 0.756778 0.853468 O\n0.164707 0.743222 0.353468 O\n0.164707 0.256778 0.646532 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.513423592233409,
"density_atomic": 0.06713820913689113,
"volume": 417.0501471510736,
"volume_molar": 8.969766750437422,
"formula_full": "Ca4 W8 O16",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -247.60722225,
"energy_per_atom": -8.843115080357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.11122225,
"band_gap": 1.5499999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.033000Z",
"spacegroup": 59
},
{
"id": "mp-1217528",
"created_at": "2022-09-04T14:40:09.031664Z",
"structure_string": "Tb2 Ga2 Ag2\n1.0\n2.302442 5.242639 0.000000\n-2.302442 5.242639 0.000000\n0.000000 4.863253 5.360435\nTb Ga Ag\n2 2 2\ndirect\n0.464228 0.464228 0.291540 Tb\n0.535772 0.535772 0.708460 Tb\n0.159362 0.159362 0.885378 Ga\n0.840638 0.840638 0.114622 Ga\n0.826806 0.826806 0.722663 Ag\n0.173194 0.173194 0.277337 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Tb",
"density": 8.636083611729369,
"density_atomic": 0.046364178352835426,
"volume": 129.41025190481062,
"volume_molar": 12.98877921263046,
"formula_full": "Tb2 Ga2 Ag2",
"formula_reduced": "TbGaAg",
"formula_anonymous": "ABC",
"energy": -23.89611381,
"energy_per_atom": -3.9826856349999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.89611381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.539000Z",
"spacegroup": 12
},
{
"id": "mp-1222344",
"created_at": "2022-09-04T14:40:09.034970Z",
"structure_string": "Li2 Ta2 Ge2 O10\n1.0\n4.112031 3.832967 0.000000\n-4.112031 3.832967 0.000000\n0.000000 3.726714 6.587049\nLi Ta Ge O\n2 2 2 10\ndirect\n0.309408 0.692718 0.718207 Li\n0.692718 0.309408 0.218207 Li\n0.995064 0.004354 0.497399 Ta\n0.004354 0.995064 0.997399 Ta\n0.359263 0.640175 0.253360 Ge\n0.640175 0.359263 0.753360 Ge\n0.238904 0.764676 0.444006 O\n0.234516 0.763413 0.063043 O\n0.763413 0.234516 0.563043 O\n0.764676 0.238904 0.944006 O\n0.697341 0.699793 0.647362 O\n0.299684 0.303341 0.847406 O\n0.303341 0.299684 0.347406 O\n0.699793 0.697341 0.147362 O\n0.066783 0.932568 0.748216 O\n0.932568 0.066783 0.248216 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ta",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Ta",
"density": 5.446491961651516,
"density_atomic": 0.0770562078925896,
"volume": 207.64063581097534,
"volume_molar": 7.815257102184939,
"formula_full": "Li2 Ta2 Ge2 O10",
"formula_reduced": "LiTaGeO5",
"formula_anonymous": "ABCD5",
"energy": -130.40376975,
"energy_per_atom": -8.150235609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.53376975,
"band_gap": 3.7967,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.523000Z",
"spacegroup": 9
},
{
"id": "mp-1225910",
"created_at": "2022-09-04T14:40:09.036407Z",
"structure_string": "Gd1 V2 Fe10\n1.0\n0.000000 0.000000 4.706450\n-4.254057 4.218150 2.353225\n-4.254057 -4.218150 -2.353225\nGd V Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.358949 0.358949 V\n0.000000 0.641051 0.641051 V\n0.725768 0.774232 0.225768 Fe\n0.274232 0.225768 0.774232 Fe\n0.500000 0.772199 0.772199 Fe\n0.500000 0.227801 0.227801 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640422 0.359578 0.640422 Fe\n0.359578 0.640422 0.359578 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Gd",
"V",
"Fe"
],
"chemical_system": "Fe-Gd-V",
"density": 8.037707190346,
"density_atomic": 0.07696523207558344,
"volume": 168.9074358566657,
"volume_molar": 7.824495031842401,
"formula_full": "Gd1 V2 Fe10",
"formula_reduced": "Gd(VFe5)2",
"formula_anonymous": "AB2C10",
"energy": -117.56917703000002,
"energy_per_atom": -9.04378284846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.56917703000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.8994895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.474000Z",
"spacegroup": 71
},
{
"id": "mp-778080",
"created_at": "2022-09-04T14:40:09.041978Z",
"structure_string": "Ba2 Y6 F22\n1.0\n4.429299 0.000000 0.000000\n0.000000 8.680517 0.000000\n0.000000 0.000000 16.266705\nBa Y F\n2 6 22\ndirect\n0.000000 0.250000 0.014784 Ba\n0.000000 0.750000 0.985216 Ba\n0.000000 0.001103 0.235516 Y\n0.000000 0.498897 0.235516 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.501103 0.764484 Y\n0.000000 0.998897 0.764484 Y\n0.500000 0.250000 0.074846 F\n0.000000 0.533458 0.101921 F\n0.000000 0.966542 0.101921 F\n0.000000 0.250000 0.207471 F\n0.500000 0.993331 0.240603 F\n0.500000 0.506669 0.240603 F\n0.000000 0.750000 0.253674 F\n0.000000 0.448928 0.368004 F\n0.000000 0.051072 0.368004 F\n0.000000 0.750000 0.473551 F\n0.500000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.250000 0.526449 F\n0.000000 0.551072 0.631996 F\n0.000000 0.948928 0.631996 F\n0.000000 0.250000 0.746326 F\n0.500000 0.493331 0.759397 F\n0.500000 0.006669 0.759397 F\n0.000000 0.750000 0.792529 F\n0.000000 0.466542 0.898079 F\n0.000000 0.033458 0.898079 F\n0.500000 0.750000 0.925154 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 3.2552062037949465,
"density_atomic": 0.04796683614781816,
"volume": 625.4321195492189,
"volume_molar": 12.554800865835144,
"formula_full": "Ba2 Y6 F22",
"formula_reduced": "BaY3F11",
"formula_anonymous": "AB3C11",
"energy": -214.54369301,
"energy_per_atom": -7.151456433666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.37969301,
"band_gap": 5.8515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.987000Z",
"spacegroup": 51
}
]
}